methyl 2-methyl-4-oxo-6-propylcyclohex-2-ene-1-carboxylate

• ChemBase ID: 182261
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: C1(=CC(=O)CC(C1C(=O)OC)CCC)C
• Canonical SMILES: CCCC1CC(=O)C=C(C1C(=O)OC)C
• InChI: InChI=1S/C12H18O3/c1-4-5-9-7-10(13)6-8(2)11(9)12(14)15-3/h6,9,11H,4-5,7H2,1-3H3
• InChIKey: GJKGEHSROKDRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-4-oxo-6-propylcyclohex-2-ene-1-carboxylate
• IUPAC Traditional name: methyl 2-methyl-4-oxo-6-propylcyclohex-2-ene-1-carboxylate

Database IDs

• PubChem SID: 164238171
• PubChem CID: 5221447

CALCULATED PROPERTIES

• Acid pKa: 17.530193
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5075073
• LogD (pH = 7.4): 2.5075073
• Log P: 2.274174
• Molar Refractivity: 58.3823 cm^3
• Polarizability: 22.704977 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds